4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine

C13H11F3N2 — CID 62590138

IUPAC4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H11F3N2/c1-7-2-3-8(17)6-11(7)18-10-5-4-9(14)12(15)13(10)16/h2-6,18H,17H2,1H3
InChIKeySZZAAUFEHIIPBP-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.74
Rot. Bonds2

About 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine

4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine (PubChem CID 62590138) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
PubChem CID62590138
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H11F3N2/c1-7-2-3-8(17)6-11(7)18-10-5-4-9(14)12(15)13(10)16/h2-6,18H,17H2,1H3
InChIKeySZZAAUFEHIIPBP-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-N-(2,5-difluorophenyl)-4-methylbenzene-1,3-diamine
CID 55091161
3-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 62590139
5-amino-2-(2,3,4-trifluoroanilino)benzonitrile
CID 61296352
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
CID 63401990
1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
CID 54794972
3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 107571479
3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 43132793
2-chloro-1-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82815883
1-N-(5-chloro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63403125
4-chloro-2-N-(2,3,4-trifluorophenyl)benzene-1,2-diamine
CID 113315585
1-N-(4-fluoro-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43165593

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine (CID 62590138) is 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine is Cc1ccc(N)cc1Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine?
The InChIKey is SZZAAUFEHIIPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c1-7-2-3-8(17)6-11(7)18-10-5-4-9(14)12(15)13(10)16/h2-6,18H,17H2,1H3.
What are the key properties of 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine?
4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine has a molecular weight of 252.24 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 62590138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).